3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H26N4O5 — CID 110585429

IUPAC3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)c1C
InChIInChI=1S/C24H26N4O5/c1-16-4-3-5-20(17(16)2)25-22-21(18-6-8-19(9-7-18)28(31)32)23(29)27(24(22)30)11-10-26-12-14-33-15-13-26/h3-9,25H,10-15H2,1-2H3
InChIKeyQCTMYWABGXSYRQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.74
Rot. Bonds7

About 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585429) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585429
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)c1C
InChIInChI=1S/C24H26N4O5/c1-16-4-3-5-20(17(16)2)25-22-21(18-6-8-19(9-7-18)28(31)32)23(29)27(24(22)30)11-10-26-12-14-33-15-13-26/h3-9,25H,10-15H2,1-2H3
InChIKeyQCTMYWABGXSYRQ-UHFFFAOYSA-N
XLogP2.74
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584974
3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585677
3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585598
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585297
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(2,3-dihydroindol-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541872
3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600349
3-(2,3-dimethylanilino)-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110594820

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585429) is 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCN3CCOCC3)C2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QCTMYWABGXSYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-16-4-3-5-20(17(16)2)25-22-21(18-6-8-19(9-7-18)28(31)32)23(29)27(24(22)30)11-10-26-12-14-33-15-13-26/h3-9,25H,10-15H2,1-2H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 450.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).